IngredientID 23112

Istanbulin-a

C15H20O4

Relationship Network

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Herb: 7Ingredient: 1Target: 9Links: 18

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 23112
Core Entity Id: 28877
Source Entity Count: 1
Preferred Name: Istanbulin-a
Name En
Pubchem Id: 12304519
Smiles Canonical: CC1=C2C[C@@]3(C)[C@H](C[C@@]2(O)OC1=O)C(=O)CC[C@@H]3C
Molecular Formula: C15H20O4
Molecular Weight: 264.3210
Inchikey: HYBIDSYXKTYHCM-BXLXJPJESA-N
Inchi: InChI=1S/C15H20O4/c1-8-4-5-12(16)11-7-15(18)10(6-14(8,11)3)9(2)13(17)19-15/h8,11,18H,4-7H2,1-3H3/t8-,11+,14+,15+/m1/s1
Isomeric Smiles: C[C@@H]1CCC(=O)[C@H]2[C@]1(CC3=C(C(=O)O[C@]3(C2)O)C)C
Cas Id
Ob Score: 80.1010
Mol Logp: 1.9636
Num H Donors: 1
Num H Acceptors: 4
Num Rotatable Bonds: 0
Drug Likeness: 0.6790
Polar Surface Area: 63.5900
Molecular Volume: 220.8900
Alogp: 1.9080

Names

Preferred names, aliases, and source labels retained in the final schema.

Name

Istanbulin-A

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

(-) -Istanbulin A

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

(-)-Istanbulin A

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

(-)-Istanbulin A

Role

preferred

Source

TCMBank

Preferred

Yes

Name

(-)-istanbulin a

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Istanbulin-a

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

九节茶

Role

TCM_name

Source

TCMBank

Preferred

Name

JIU JIE CHA

Role

TCM_name2

Source

TCMBank

Preferred

Name

GIabrous Sarcandra

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(4aS,5R,8aR,9aS)-9a-hydroxy-3,4a,5-trimethyl-4,5,6,7,8a,9-hexahydrobenzo[][1]benzouran-2,8-dione

Role

alias

Source

HERB_v2

Preferred

Name

(4aS,5R,8aR,9aS)-9a-hydroxy-3,4a,5-trimethyl-4,5,6,7,8a,9-hexahydrobenzo[][1]benzouran-2,8-dione

Role

alias

Source

itcmdb_public

Preferred

Name

(4aS,5R,8aR,9aS)-9a-hydroxy-3,4a,5-trimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1]benzofuran-2,8-dione

Role

alias

Source

itcmdb_public

Preferred

Name

(4aS,5R,8aR,9aS)-9a-hydroxy-3,4a,5-trimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1]benzofuran-2,8-dione

Role

alias

Source

HERB_v2

Preferred

Name

(4aS,5R,8aR,9aS)-9a-hydroxy-3,4a,5-trimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1]benzoxole-2,8-dione

Role

alias

Source

TCMBank

Preferred

Name

(4aS,5R,8aR,9aS)-9a-hydroxy-3,4a,5-trimethyl-4,5,6,7,8a,9-hexahydrobenzo[f]benzofuran-2,8-dione

Role

alias

Source

TCMBank

Preferred

Name

(4aS,5R,8aR,9aS)-9a-hydroxy-3,4a,5-trimethyl-4,5,6,7,8a,9-hexahydrobenzo[f]benzofuran-2,8-quinone

Role

alias

Source

TCMBank

Preferred

Name

35481-83-5

Role

alias

Source

itcmdb_public

Preferred

Name

35481-83-5

Role

alias

Source

HERB_v2

Preferred

Name

35481-83-5

Role

alias

Source

TCMBank

Preferred

Name

9a-hydroxy-3,4a,5-trimethyl-4a,6,7,8a,9,9a-hexahydro-4H,5H- naphtho[2,3-b]furan-2,8-dione

Role

alias

Source

HERB_v2

Preferred

Name

9a-hydroxy-3,4a,5-trimethyl-4a,6,7,8a,9,9a-hexahydro-4H,5H- naphtho[2,3-b]furan-2,8-dione

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:174481

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:174481

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID90956885

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID90956885

Role

alias

Source

itcmdb_public

Preferred

Name

Istanbulin A

Role

alias

Source

TCMBank

Preferred

Name

Istanbulin A

Role

alias

Source

HERB_v2

Preferred

Name

Istanbulin A

Role

alias

Source

itcmdb_public

Preferred

Name

Naphtho(2,3-b)furan-2,8(4H,5H)-dione, 4a,6,7,8a,9,9a-hexahydro-9a-hydroxy-3,4a,5-trimethyl-, (4aS-(4aalpha,5alpha,8abeta,9abeta))-

Role

alias

Source

HERB_v2

Preferred

Name

Naphtho(2,3-b)furan-2,8(4H,5H)-dione, 4a,6,7,8a,9,9a-hexahydro-9a-hydroxy-3,4a,5-trimethyl-, (4aS-(4aalpha,5alpha,8abeta,9abeta))-

Role

alias

Source

TCMBank

Preferred

Name

Naphtho(2,3-b)furan-2,8(4H,5H)-dione, 4a,6,7,8a,9,9a-hexahydro-9a-hydroxy-3,4a,5-trimethyl-, (4aS-(4aalpha,5alpha,8abeta,9abeta))-

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

(-) -Istanbulin A(-)-Istanbulin A九节茶JIU JIE CHAGIabrous Sarcandra(4aS,5R,8aR,9aS)-9a-hydroxy-3,4a,5-trimethyl-4,5,6,7,8a,9-hexahydrobenzo[][1]benzouran-2,8-dione(4aS,5R,8aR,9aS)-9a-hydroxy-3,4a,5-trimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1]benzofuran-2,8-dione(4aS,5R,8aR,9aS)-9a-hydroxy-3,4a,5-trimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1]benzoxole-2,8-dione(4aS,5R,8aR,9aS)-9a-hydroxy-3,4a,5-trimethyl-4,5,6,7,8a,9-hexahydrobenzo[f]benzofuran-2,8-dione(4aS,5R,8aR,9aS)-9a-hydroxy-3,4a,5-trimethyl-4,5,6,7,8a,9-hexahydrobenzo[f]benzofuran-2,8-quinone35481-83-59a-hydroxy-3,4a,5-trimethyl-4a,6,7,8a,9,9a-hexahydro-4H,5H- naphtho[2,3-b]furan-2,8-dioneCHEBI:174481DTXSID90956885Istanbulin ANaphtho(2,3-b)furan-2,8(4H,5H)-dione, 4a,6,7,8a,9,9a-hexahydro-9a-hydroxy-3,4a,5-trimethyl-, (4aS-(4aalpha,5alpha,8abeta,9abeta))-

Cross References

Trusted external identifiers retained for this final record.

Cas

35481-83-5

Herb

HBIN031375HBIN031376HBIN031377

Npass

NPC125979

Tcmid

117892394330108

Tcmsp

MOL007742

Sym Map

SMIT01951SMIT02517SMIT09120

Tcm Id

9846

Pub Chem

123045193082428

Tcmbank

TCMBANKIN013481TCMBANKIN015258TCMBANKIN029393TCMBANKIN033541

Etcm Ingredient

(-)-Istanbulin AIstanbulin-A

Itcmdb Generated

ITX-INGREDIENT-8BBAF178D8A7ITX-INGREDIENT-A6916D42ED30ITX-INGREDIENT-F9BCC6358BA7

Attributes

Merged source attributes and domain-specific metadata.

3.78714

2.01282

2.08503

Bic

0.82599

Cic

0.46078

Phi

2.57684

Sic

0.89152

Log D

1.908

Sc 0

Sc 1

Sc 2

Type

Other ingredients

Alog P

1.908

Chi 0

13.9996

Chi 1

8.77732

Chi 2

9.27728

In Ch I

InChI=1S/C15H20O4/c1-8-4-5-12(16)11-7-15(18)10(6-14(8,11)3)9(2)13(17)19-15/h8,11,18H,4-7H2,1-3H3/t8-,11+,14+,15+/m1/s1

Mol Wt

264.321

Pmi X

101.663

Energy

26.03

Sc 3 C

Sc 3 P

Smiles

C1([H])([H])C(=O)[C@@]([H])(C([H])([H])[C@]2(O[H])C(=C(C([H])([H])[H])C(=O)O2)C3([H])[H])[C@@]3(C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C1([H])[H]CC1CCC(=O)C2C1(CC3=C(C(=O)OC3(C2)O)C)C

Zagreb

112

Chi 3 C

2.59903

Chi 3 P

8.27641

Chi V 0

11.6551

Chi V 1

6.96418

Chi V 2

6.62279

Kappa 1

13.9592

Kappa 2

4.24653

Kappa 3

1.84319

Mol Log P

1.9636

Sc 3 Ch

Version

v1,v2

Alog P Mr

69.393

Chi 3 Ch

Dipole X

-2.18833

Dipole Y

-0.39413

Dipole Z

0.76315

Iac Mean

1.36125

In Ch Ikey

HYBIDSYXKTYHCM-BXLXJPJESA-N

Is Chiral

Ob Score

80.10180.1013880.10138032

Suppress

Tcm Name

九节茶

Admet Bbb

-0.582

Chi V 3 C

1.59875

Chi V 3 P

5.66465

Es Sum D O

23.899

Es Sum T N

E Adj Equ

278.387

E Adj Mag

429.05

Hba Count

Hbd Count

Iac Total

53.0888

Jurs Rasa

0.62659

Jurs Rncg

0.24622

Jurs Rncs

9.07559

Jurs Rpcg

0.41354

Jurs Rpcs

3.396

Jurs Rpsa

0.3734

Jurs Sasa

410.513

Jurs Tasa

257.225

Jurs Tpsa

153.288

Num Atoms

Num Bonds

Num Rings

Shadow Xy

65.0927

Shadow Xz

43.414

Shadow Yz

35.1057

Shadow Nu

1.74421

Tcm Name2

JIU JIE CHA

V Adj Equ

187.272

V Adj Mag

226.477

Mol2 Path

/TCM_database/2003_3d_all/4571.mol2

Reference

Chi V 3 Ch

Dipole Mag

2.35085

Es Sum Aa N

Es Sum Aa O

Es Sum D Nh

Es Sum Dd C

Es Sum Ds N

Es Sum S Oh

10.556

Es Sum Ss O

5.132

Es Sum T Ch

Es Sum Ts C

Kappa 1 Am

13.005

Kappa 2 Am

3.7647

Kappa 3 Am

1.59308

Num Hdonors

Num Chains

Num Rings3

Num Rings4

Num Rings5

Num Rings6

Num Rings7

Num Rings8

Es Count D O

Es Count T N

Es Sum Aa Ch

Es Sum Aa Nh

Es Sum Aaa C

Es Sum Aas C

Es Sum Aas N

Es Sum D Ch2

Es Sum Dds N

Es Sum Ds Ch

Es Sum Dss C

0.971

Es Sum S Ch3

5.98

Es Sum S Nh2

Es Sum S Nh3

Es Sum Ss Nh

Es Sum Sss N

Jurs Dpsa 1

-263.665

Jurs Dpsa 3

55.8647

Jurs Fnsa 1

0.82114

Jurs Fnsa 2

-1.20578

Jurs Fnsa 3

-0.12724

Jurs Fpsa 1

0.17885

Jurs Fpsa 2

0.12597

Jurs Fpsa 3

0.00885

Jurs Pnsa 1

337.089

Jurs Pnsa 2

-494.987

Jurs Pnsa 3

-52.2309

Jurs Ppsa 1

73.424

Jurs Ppsa 3

3.63382

Jurs Wnsa 1

138.38

Jurs Wnsa 2

-203.199

Jurs Wnsa 3

-21.4415

Jurs Wpsa 1

30.1415

Jurs Wpsa 3

1.49173

Num Pi Bonds

Tcm Name En

GIabrous Sarcandra

Admet Psa 2 D

64.347

Es Count Aa N

Es Count Aa O

Es Count D Nh

Es Count Dd C

Es Count Ds N

Es Count S Oh

Es Count Ss O

Es Count T Ch

Es Count Ts C

Es Sum Ss Ch2

2.276

Es Sum Ss Nh2

Es Sum Sss Ch

0.207

Es Sum Sss Nh

Es Sum Ssss C

-1.691

Es Sum Ssss N

Nplus O Count

Num H Donors

Admet Alog P98

1.908

Admet Ext Ppb

-2.02282

Drug Likeness

0.679

Es Count Aa Ch

Es Count Aa Nh

Es Count Aaa C

Es Count Aas C

Es Count Aas N

Es Count D Ch2

Es Count Dds N

Es Count Ds Ch

Es Count Dss C

Es Count S Ch3

Es Count S Nh2

Es Count S Nh3

Es Count Ss Nh

Es Count Sss N

Es Sum Sssss P

Num Hacceptors

Num Fragments

Num Hydrogens

Num Ring Bonds

Organic Count

Rad Of Gyration

2.38378

Shadow Xyfrac

0.65086

Shadow Xzfrac

0.57366

Shadow Yzfrac

0.61225

Strain Energy

7.54

Es Count Ss Ch2

Es Count Ss Nh2

Es Count Sss Ch

Es Count Sss Nh

Es Count Ssss C

Es Count Ssss N

Molecular Mass

264.136

Molecular Sasa

416.459

Num Metal Atoms

Num Rings9 Plus

Shadow Xlength

11.4891

Shadow Ylength

8.70479

Shadow Zlength

6.58695

Admet Bbb Level

Isomeric Smiles

C[C@@H]1CCC(=O)[C@H]2[C@]1(CC3=C(C(=O)O[C@]3(C2)O)C)C

Molecular Savol

359.833

Molecule Weight

264.35

Num Atom Classes

Num Bridge Bonds

Num H Acceptors

Num Repeat Units

Admet Ext Cyp2 D6

-1.67636

Admet Solubility

-3.34

Canonical Smiles

CC1CCC(=O)C2C1(CC3=C(C(=O)OC3(C2)O)C)C

Herb Alias Names

Istanbulin AIstanbulin-A35481-83-5(4aS,5R,8aR,9aS)-9a-hydroxy-3,4a,5-trimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1]benzofuran-2,8-dioneNaphtho(2,3-b)furan-2,8(4H,5H)-dione, 4a,6,7,8a,9,9a-hexahydro-9a-hydroxy-3,4a,5-trimethyl-, (4aS-(4aalpha,5alpha,8abeta,9abeta))-DTXSID90956885CHEBI:174481(4aS,5R,8aR,9aS)-9a-hydroxy-3,4a,5-trimethyl-4,5,6,7,8a,9-hexahydrobenzo[][1]benzouran-2,8-dione9a-hydroxy-3,4a,5-trimethyl-4a,6,7,8a,9,9a-hexahydro-4H,5H- naphtho[2,3-b]furan-2,8-dione

Minimized Energy

18.49

Molecular Weight

264.140

Molecular Volume

220.89

Molecular Weight

264.317264.32264.32 g/mol

Molecule Formula

C15H20O4

Num Macro Chains

Molecular Formula

C15H20O4

Molecular Formula

C15H20O4

Molecular Formula

C15H20O4

Num Rotatable Bonds

Num Aromatic Bonds

Num Aromatic Rings

Num Explicit Atoms

Num Explicit Bonds

Num Negative Atoms

Num Positive Atoms

Link Ingredient Id

1951.0

Num Macro Residues

Num Ring Assemblies

Num Rotatable Bonds

Molecular Polar Sasa

111.862

Num Bridge Head Atoms

Num Chain Assemblies

Num Meso Stereo Atoms

Molecular Solubility

-2.294

Admet Ext Hepatotoxic

-4.91538

Admet Unknown Alog P98

Molecular Surface Area

270.92

Num Explicit Hydrogens

Num H Donors Lipinski

Num Pseudo Stereo Atoms

Admet Absorption Level

Admet Solubility Level

Admet Ext Ppb#Prediction

Num H Acceptors Lipinski

Molecular Polar Surface Area

63.59

Admet Ext Cyp2 D6#Prediction

Molecular Fractional Polar Sasa

0.268

Admet Ext Ppb Applicability#Md

10.3543

Fda Maximum Daily Dose (Fdamdd)

0.3880.779

Admet Ext Hepatotoxic#Prediction

Admet Ext Cyp2 D6 Applicability#Md

7.80655

Admet Ext Ppb Applicability#Mdpvalue

0.795439

Molecular Fractional Polar Surface Area

0.234

Admet Ext Hepatotoxic Applicability#Md

11.7361

Admet Ext Cyp2 D6 Applicability#Mdpvalue

0.831055

Admet Ext Hepatotoxic Applicability#Mdpvalue

0.000462

Quantitative Estimate Of Drug Likeness（Qed）

0.679